2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine

C16H21FN4 — CID 80976688

IUPAC2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine
SMILESCc1ccc(F)c(Nc2nc(C(C)(C)C)nc(N)c2C)c1
InChIInChI=1S/C16H21FN4/c1-9-6-7-11(17)12(8-9)19-14-10(2)13(18)20-15(21-14)16(3,4)5/h6-8H,1-5H3,(H3,18,19,20,21)
InChIKeyWLXMSVLQGCQMMS-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.86
Rot. Bonds2

About 2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine

2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine (PubChem CID 80976688) has the molecular formula C16H21FN4 and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine
PubChem CID80976688
Molecular FormulaC16H21FN4
Molecular Weight288.37 g/mol
Exact Mass288.18
IUPAC Name2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine
SMILESCc1ccc(F)c(Nc2nc(C(C)(C)C)nc(N)c2C)c1
InChIInChI=1S/C16H21FN4/c1-9-6-7-11(17)12(8-9)19-14-10(2)13(18)20-15(21-14)16(3,4)5/h6-8H,1-5H3,(H3,18,19,20,21)
InChIKeyWLXMSVLQGCQMMS-UHFFFAOYSA-N
XLogP3.86
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(5-bromo-2-fluorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80986442
2-tert-butyl-4-N-(3,4-difluorophenyl)-5-methylpyrimidine-4,6-diamine
CID 80976920
4-N-(2-bromo-4-chlorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 81256059
3,5-difluoro-6-N-(2-fluoro-5-methylphenyl)pyridine-2,6-diamine
CID 114073968
2-tert-butyl-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80980689
4-N-(4-bromo-2-methylphenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80976178
2-tert-butyl-6-(2-fluoro-5-methylphenoxy)-5-methylpyrimidin-4-amine
CID 80991048
4-N-(5-bromo-2-chlorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80984109
2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 80976694
4-N-(2,5-dimethylphenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80763496
4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-2,4-diamine
CID 80755372
4-N-(2,5-difluorophenyl)-2-ethyl-5-methylpyrimidine-4,6-diamine
CID 80976181

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine (CID 80976688) is 2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine is Cc1ccc(F)c(Nc2nc(C(C)(C)C)nc(N)c2C)c1.
What is the InChIKey of 2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine?
The InChIKey is WLXMSVLQGCQMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4/c1-9-6-7-11(17)12(8-9)19-14-10(2)13(18)20-15(21-14)16(3,4)5/h6-8H,1-5H3,(H3,18,19,20,21).
What are the key properties of 2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine?
2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine has a molecular weight of 288.37 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80976688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).